摘要
目的:探讨黄连解毒汤(HLJD)抗炎药效物质基础,并对复方多靶导向做出药效学阐释。方法:构建HLJD化学成分分子数据库,综合应用分子对接、药效团模型、数据库搜索等方法,探讨其与炎症靶点COX-2、IKK-2、PDE-4受体的相互作用,在此基础上阐明HLJD抗炎作用机制。结果:HLJD中共有28个化学成分分子与2个以上靶点存在作用效应,其中2个化学成分分子对3个靶点均有作用效应。结论:HLJD不仅存在多成分多靶导向效应,而一些单分子存在多靶导向效应,本实验为复方HLJD抗炎作用的药效学的分子机制提供了解释。
Objective： To study the material basis of anti-inflammation effect in HLJD, and give a pharmacodynamic illustration for the multi-targeting therapeutics of TCM prescription. Method： Based on the technology of computer aided drug design （ CADD）, consisting of molecular docking, pharmacophore search, virtual screening was carried out to search the database targeting three inflammatory correlated enzymes：COX-2, IKK-2, PDE-4. After that, an aggregate analysis was performed to estimate the chemical compositions in HLJD. Result： There are 28 in all molecules in database has good interaction with two or three of the inflammatory correlated enzymes ： COX-2, IKK-2, PDE-4, and 2 molecules has interaction with all the enzymes. Conclusion： There are a lot of multi-targeting molecules in Huanglian-detoxictiing-decoction, supplys pharmacodynamic illustration for the multi-targeting therapeutics of TCM prescriptions.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2009年第7期948-952,共5页
Computers and Applied Chemistry
